{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "view-in-github",
        "colab_type": "text"
      },
      "source": [
        "<a href=\"https://colab.research.google.com/github/alstonlo/xelfies/blob/dev/time_selfies.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "J_8OxbTXRGUH",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "42e37ffc-3f3d-41a3-c579-de28e29ab26e"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "processor\t: 0\n",
            "vendor_id\t: GenuineIntel\n",
            "cpu family\t: 6\n",
            "model\t\t: 79\n",
            "model name\t: Intel(R) Xeon(R) CPU @ 2.20GHz\n",
            "stepping\t: 0\n",
            "microcode\t: 0x1\n",
            "cpu MHz\t\t: 2199.998\n",
            "cache size\t: 56320 KB\n",
            "physical id\t: 0\n",
            "siblings\t: 2\n",
            "core id\t\t: 0\n",
            "cpu cores\t: 1\n",
            "apicid\t\t: 0\n",
            "initial apicid\t: 0\n",
            "fpu\t\t: yes\n",
            "fpu_exception\t: yes\n",
            "cpuid level\t: 13\n",
            "wp\t\t: yes\n",
            "flags\t\t: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid tsc_known_freq pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm rdseed adx smap xsaveopt arat md_clear arch_capabilities\n",
            "bugs\t\t: cpu_meltdown spectre_v1 spectre_v2 spec_store_bypass l1tf mds swapgs taa\n",
            "bogomips\t: 4399.99\n",
            "clflush size\t: 64\n",
            "cache_alignment\t: 64\n",
            "address sizes\t: 46 bits physical, 48 bits virtual\n",
            "power management:\n",
            "\n",
            "processor\t: 1\n",
            "vendor_id\t: GenuineIntel\n",
            "cpu family\t: 6\n",
            "model\t\t: 79\n",
            "model name\t: Intel(R) Xeon(R) CPU @ 2.20GHz\n",
            "stepping\t: 0\n",
            "microcode\t: 0x1\n",
            "cpu MHz\t\t: 2199.998\n",
            "cache size\t: 56320 KB\n",
            "physical id\t: 0\n",
            "siblings\t: 2\n",
            "core id\t\t: 0\n",
            "cpu cores\t: 1\n",
            "apicid\t\t: 1\n",
            "initial apicid\t: 1\n",
            "fpu\t\t: yes\n",
            "fpu_exception\t: yes\n",
            "cpuid level\t: 13\n",
            "wp\t\t: yes\n",
            "flags\t\t: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid tsc_known_freq pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm rdseed adx smap xsaveopt arat md_clear arch_capabilities\n",
            "bugs\t\t: cpu_meltdown spectre_v1 spectre_v2 spec_store_bypass l1tf mds swapgs taa\n",
            "bogomips\t: 4399.99\n",
            "clflush size\t: 64\n",
            "cache_alignment\t: 64\n",
            "address sizes\t: 46 bits physical, 48 bits virtual\n",
            "power management:\n",
            "\n"
          ]
        }
      ],
      "source": [
        "!cat /proc/cpuinfo"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "m9S78vQIV0sZ"
      },
      "outputs": [],
      "source": [
        "!sudo apt-get -qq install dvipng texlive-latex-extra texlive-fonts-recommended cm-super"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "dckDYheNzuOs"
      },
      "outputs": [],
      "source": [
        "!pip install -qq selfies==2.1.1 pandas rdkit matplotlib SciencePlots"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "ITdwe6ePmvGE"
      },
      "outputs": [],
      "source": [
        "%config InlineBackend.figure_formats = ['svg']"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "b218cY-3aMVc"
      },
      "outputs": [],
      "source": [
        "import matplotlib.pyplot as plt\n",
        "import numpy as np\n",
        "import pandas as pd \n",
        "import random\n",
        "import selfies as sf \n",
        "import timeit\n",
        "\n",
        "from rdkit import Chem\n",
        "\n",
        "plt.style.use(\"science\")"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "_Afa-aGYXkDN"
      },
      "source": [
        "# SELFIES Translation"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Kjc0q7cYXmWY"
      },
      "outputs": [],
      "source": [
        "def time_roundtrip_translation(smiles):\n",
        "    selfies = [sf.encoder(s) for s in smiles]\n",
        "\n",
        "    def batch_encode():\n",
        "        for s in smiles: \n",
        "            sf.encoder(s)\n",
        "\n",
        "    def batch_decode():\n",
        "        for s in selfies:\n",
        "            sf.decoder(s)\n",
        "\n",
        "    n_trials = 3\n",
        "    encode_time = timeit.timeit(stmt=batch_encode, number=n_trials) / n_trials\n",
        "    decode_time = timeit.timeit(stmt=batch_decode, number=n_trials) / n_trials \n",
        "    return encode_time, decode_time"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "c5yGYrHkkeIc"
      },
      "outputs": [],
      "source": [
        "def time_individual_roundtrip_translation(smiles):\n",
        "    sizes = []\n",
        "    times = []\n",
        "    for s in smiles:\n",
        "        n_trials = 3\n",
        "        time = timeit.timeit(stmt=lambda: sf.decoder(sf.encoder(s)), number=n_trials) / n_trials\n",
        "        mol = Chem.MolFromSmiles(s)\n",
        "        if mol is not None:\n",
        "            sizes.append(mol.GetNumAtoms())\n",
        "            times.append(time)\n",
        "    return sizes, times\n",
        "\n",
        "def plot_translation_sizes_vs_time(sizes, times):\n",
        "    times = np.array(times) * 1000\n",
        "    plt.scatter(sizes, times, s=2)\n",
        "    plt.xlabel(\"Number of Atoms\")\n",
        "    plt.ylabel(\"Roundtrip Time (ms)\")\n",
        "    plt.xlim((0, 60))\n",
        "    plt.tight_layout()\n",
        "\n",
        "    plt.savefig(\"nci_open_compound_translation.pdf\")\n",
        "    plt.show()"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "taID525mghWs"
      },
      "source": [
        "## NCI Open Compound"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "wzOubi6Vf63j",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "6167cf54-920a-4574-f3c6-6c5e8eeaba03"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.7/dist-packages/IPython/core/interactiveshell.py:2882: DtypeWarning: Columns (23) have mixed types.Specify dtype option on import or set low_memory=False.\n",
            "  exec(code_obj, self.user_global_ns, self.user_ns)\n"
          ]
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "301607"
            ]
          },
          "metadata": {},
          "execution_count": 8
        }
      ],
      "source": [
        "nci_open_compound = pd.read_csv(\"PubChem_compound_text_DTP_NCI.csv\")\n",
        "nci_open_compound = nci_open_compound[\"isosmiles\"].tolist()\n",
        "\n",
        "# csv file saves backslashes as \\\\, so we replace\n",
        "nci_open_compound = [s.replace(\"\\\\\\\\\", \"\\\\\") for s in nci_open_compound]\n",
        "\n",
        "len(nci_open_compound)"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "constraints = sf.get_preset_constraints(name=\"hypervalent\")\n",
        "constraints[\"P-1\"] = 6\n",
        "sf.set_semantic_constraints(constraints)"
      ],
      "metadata": {
        "id": "4eN92ylFuoxf"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "o5FQN2epgjY3",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "93c6232b-25f4-41b7-b18a-da7862db6b88"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Encode time: 136.29431584966673\n",
            "Decode time: 116.39895675733351\n",
            "Total time:  252.69327260700024\n"
          ]
        }
      ],
      "source": [
        "encode_time, decode_time = time_roundtrip_translation(nci_open_compound)\n",
        "\n",
        "print(\"Encode time:\", encode_time)\n",
        "print(\"Decode time:\", decode_time)\n",
        "print(\"Total time: \", encode_time + decode_time)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Po-HDF2YkdOI",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 254
        },
        "outputId": "c0d0cb12-974c-4c83-f07b-76a577814709"
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 252x189 with 1 Axes>"
            ],
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          },
          "metadata": {
            "needs_background": "light"
          }
        }
      ],
      "source": [
        "random.seed(100)\n",
        "subset = random.sample(nci_open_compound, k=1000)\n",
        "\n",
        "sizes, times = time_individual_roundtrip_translation(subset)\n",
        "plot_translation_sizes_vs_time(sizes, times)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "y9GXenMfaIMO"
      },
      "source": [
        "# SELFIES Randomization"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "u6cakNAoQssR"
      },
      "outputs": [],
      "source": [
        "sf.set_semantic_constraints()  # reset to defaults\n",
        "random.seed(100)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "DjsoWd7boZzO"
      },
      "outputs": [],
      "source": [
        "def time_random_selfies(n, length):\n",
        "    rand_selfies = [\"\".join(random.choices(alphabet, k=length)) for _ in range(n)]\n",
        "\n",
        "    def batch_decode():\n",
        "        for s in rand_selfies:\n",
        "            sf.decoder(s)\n",
        "\n",
        "    n_trials = 20\n",
        "    decode_time = timeit.timeit(stmt=batch_decode, number=n_trials) / n_trials \n",
        "\n",
        "    sizes = [Chem.MolFromSmiles(sf.decoder(s)).GetNumAtoms() for s in rand_selfies]\n",
        "    return decode_time, sizes\n",
        "\n",
        "def plot_smiles_size_distribution(ax, sizes_log):\n",
        "    bins = list(range(0, 251, 10))\n",
        "    for l, sizes in sizes_log.items():\n",
        "        ax.hist(sizes, bins=bins, density=True, label=str(l), alpha=0.5, zorder=(250 - l))\n",
        "    ax.set_xlabel(\"Number of Atoms\")\n",
        "    ax.set_ylabel(\"Normalized Counts\")\n",
        "    ax.set_yscale(\"log\")\n",
        "    ax.legend(title=\"Symbol Length\")"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "Wm1hjOA6Qgmr"
      },
      "source": [
        "## Standard Alphabet"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "lULQb1GzQPqR",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "ff20be9a-67cd-4fc1-bf43-51a26bbd42c8"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "['[=Ring3]', '[=P]', '[P-1]', '[O-1]', '[Br]', '[P]', '[#P-1]', '[=B]', '[#O+1]', '[=N+1]', '[=C]', '[C-1]', '[S-1]', '[=S+1]', '[B]', '[H]', '[=P-1]', '[#S+1]', '[=O]', '[O]', '[Ring1]', '[#N+1]', '[#S-1]', '[N+1]', '[Branch1]', '[#Branch2]', '[O+1]', '[#S]', '[=Branch1]', '[=N]', '[=Branch2]', '[=C+1]', '[B+1]', '[P+1]', '[=B-1]', '[Branch2]', '[=S]', '[Ring3]', '[S+1]', '[S]', '[Ring2]', '[N]', '[#N]', '[C]', '[#B]', '[=Ring2]', '[#C]', '[#Branch1]', '[=O+1]', '[Branch3]', '[B-1]', '[#B-1]', '[#C+1]', '[=P+1]', '[C+1]', '[Cl]', '[#Branch3]', '[#P]', '[I]', '[=N-1]', '[N-1]', '[=Ring1]', '[#C-1]', '[=Branch3]', '[#P+1]', '[=S-1]', '[=C-1]', '[F]', '[=B+1]']\n"
          ]
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "69"
            ]
          },
          "metadata": {},
          "execution_count": 14
        }
      ],
      "source": [
        "alphabet = list(sf.get_semantic_robust_alphabet())\n",
        "print(alphabet)\n",
        "len(alphabet)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Nwhl6-Xxsdsb",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "9738eebd-588e-40f9-fa15-2da883bfbe16"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Decode time (length=  10): 0.08223833985002785\n",
            "Decode time (length= 100): 0.1988577752499623\n",
            "Decode time (length= 250): 0.34106298934998447\n"
          ]
        }
      ],
      "source": [
        "lengths = [10, 100, 250]\n",
        "sizes_log_stnd = dict()\n",
        "\n",
        "for l in lengths:\n",
        "    decode_time, sizes_log_stnd[l] = time_random_selfies(n=1000, length=l)\n",
        "    print(f\"Decode time (length={l:4}):\", decode_time)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "RdOsrRoMQig6"
      },
      "source": [
        "## Filtered Alphabet"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "7Z5MfmEoQ8yx",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "796963a8-9af5-4e7d-bca5-a56cde92846d"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "['[P-1]', '[P]', '[C-1]', '[S-1]', '[B]', '[O]', '[N+1]', '[O+1]', '[B+1]', '[P+1]', '[S+1]', '[S]', '[N]', '[C]', '[B-1]', '[C+1]', '[N-1]', '[Branch1]', '[Ring1]']\n"
          ]
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "19"
            ]
          },
          "metadata": {},
          "execution_count": 16
        }
      ],
      "source": [
        "def f(symbol): \n",
        "    return all((s not in symbol) for s in (\"=\", \"#\", \"[F]\", \"[Cl]\", \"[Br]\", \"[I]\", \"[H]\", \"[O-1]\", \"Branch\", \"Ring\"))\n",
        "\n",
        "alphabet = list(filter(f, sf.get_semantic_robust_alphabet()))\n",
        "alphabet.extend([\"[Branch1]\", \"[Ring1]\"])\n",
        "print(alphabet)\n",
        "len(alphabet)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "wJFJZaxaRD2p",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "b6b3d9d7-398e-41eb-9615-650277437af3"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Decode time (length=  10): 0.13307460139999422\n",
            "Decode time (length= 100): 0.929271802400035\n",
            "Decode time (length= 250): 1.6330489501500325\n"
          ]
        }
      ],
      "source": [
        "lengths = [10, 100, 250]\n",
        "sizes_log_filt = dict()\n",
        "\n",
        "for l in lengths:\n",
        "    decode_time, sizes_log_filt[l] = time_random_selfies(n=1000, length=l)\n",
        "    print(f\"Decode time (length={l:4}):\", decode_time)"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "## Plotting"
      ],
      "metadata": {
        "id": "Jy4AULrk5zLl"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "fig, axes = plt.subplots(1, 2, sharex=True, sharey=True, figsize=(6.7, 2.8))\n",
        "\n",
        "plot_smiles_size_distribution(axes[0], sizes_log_stnd)\n",
        "plot_smiles_size_distribution(axes[1], sizes_log_filt)\n",
        "\n",
        "axes[1].yaxis.set_tick_params(labelbottom=True)\n",
        "\n",
        "plt.tight_layout()\n",
        "\n",
        "plt.savefig(\"n=1000_length=50_size_hist.pdf\")\n",
        "plt.show()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 271
        },
        "id": "iFdeLwe849ta",
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